WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C4H9Br
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-2732.04993612 Hartree
ZPE	0.122498 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-2731.920566 Hartree
Enthalpy	-2731.919622 Hartree
Free Energy	-2731.959518 Hartree
Cv	22.763 cal/mol-K
Entropy	83.969 cal/mol-K
Dipole Moment	2.5033 Debye
Server	class (200061)
CPU time	849.9 sec

Step	Energy (au)
0	-2732.04983233
1	-2732.04993266
2	-2732.04993567
3	-2732.04993612
4	-2732.04993612
5	-2732.04993612
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	15.91448	0.53084991217
b	0.89589	0.02988367372
c	0.86634	0.02889799182

Atom	Symbol	Charge
1	C	-0.478745
2	C	-0.078514
3	C	-0.113478
4	C	-0.337459
5	Br	-0.087248
6	H	0.149690
7	H	0.149690
8	H	0.118449
9	H	0.118449
10	H	0.103073
11	H	0.103073
12	H	0.118234
13	H	0.117393
14	H	0.117393

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	95.9512	0.6097
2	A"	110.7040	0.1532
3	A'	138.6825	0.9439
4	A"	243.6551	0.0228
5	A'	269.4957	2.4187
6	A'	387.7014	0.6441
7	A'	633.1727	34.8060
8	A"	741.5711	3.8963
9	A"	784.8783	0.0196
10	A'	899.1550	0.6952
11	A"	920.7407	1.4689
12	A'	1017.3035	3.2081
13	A'	1050.4126	2.6952
14	A"	1066.7573	0.6775
15	A'	1116.1689	1.9099
16	A"	1229.2782	0.4194
17	A'	1235.9419	40.3197
18	A"	1307.0738	0.4668
19	A'	1329.0495	11.8036
20	A"	1332.3678	0.3169
21	A'	1387.1338	4.6892
22	A'	1415.8892	1.8683
23	A'	1484.6759	1.1207
24	A'	1491.6872	1.0740
25	A'	1498.5827	0.9098
26	A"	1500.1750	8.3572
27	A'	1512.7803	8.5828
28	A'	3008.1226	19.5919
29	A'	3022.3340	25.3130
30	A"	3030.9320	6.7444
31	A'	3031.5874	25.4814
32	A"	3066.9667	6.6770
33	A"	3083.7360	56.0306
34	A'	3087.1773	20.4413
35	A'	3089.3239	29.5077
36	A"	3149.2601	6.2718
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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